4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

C45H29N3S — CID 130465763

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc(-c5cccnc5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3S/c1-2-9-30(10-3-1)31-18-22-33(23-19-31)41-28-42(48-45(47-41)34-24-20-32(21-25-34)37-13-8-26-46-29-37)36-12-6-11-35(27-36)38-15-7-16-40-39-14-4-5-17-43(39)49-44(38)40/h1-29H
InChIKeyBLEZFQLJADRNGI-UHFFFAOYSA-N
MW643.82 g/mol
LogP12.24
Rot. Bonds6

About 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130465763) has the molecular formula C45H29N3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130465763
Molecular FormulaC45H29N3S
Molecular Weight643.82 g/mol
Exact Mass643.21
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc(-c5cccnc5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3S/c1-2-9-30(10-3-1)31-18-22-33(23-19-31)41-28-42(48-45(47-41)34-24-20-32(21-25-34)37-13-8-26-46-29-37)36-12-6-11-35(27-36)38-15-7-16-40-39-14-4-5-17-43(39)49-44(38)40/h1-29H
InChIKeyBLEZFQLJADRNGI-UHFFFAOYSA-N
XLogP12.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 171583509
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130465763) is 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccc(-c5cccnc5)cc4)n3)cc2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is BLEZFQLJADRNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S/c1-2-9-30(10-3-1)31-18-22-33(23-19-31)41-28-42(48-45(47-41)34-24-20-32(21-25-34)37-13-8-26-46-29-37)36-12-6-11-35(27-36)38-15-7-16-40-39-14-4-5-17-43(39)49-44(38)40/h1-29H.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 643.82 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130465763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).